Execution on holy7c24103.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  21:13:28.125 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Butadiene
#
# script for Butadiene photoionization run using G09 output for orbitals
#
Label 'Butadiene molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'BU' # Scattering symmetry of total final state
ScatContSym 'AU' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'BG'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'AG'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 1.42  # list of scattering energies
FegeEng 9.07  # Energy correction used in the fege potential
IPot 9.07     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Butadiene/butadiene_rf.log' 'gaussian'
FileName 'MatrixElements' 'ButadieneBU.idy' 'REWIND'
FileName 'PlotData' 'Butadiene.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

FileName 'MatrixElements' 'ButadieneAU.idy' 'REWIND'

ScatSym     'AU' # Scattering symmetry of total final state
ScatContSym 'BU' # Scattering symmetry of continuum electron

GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

GetCro 'ButadieneBU.idy' 'ButadieneAU.idy'
#
+ End of input reached
+ Data Record Label - 'Butadiene molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'BU'
+ Data Record ScatContSym - 'AU'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'BG'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'AG'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 1.42
+ Data Record FegeEng - 9.07
+ Data Record IPot - 9.07

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Butadiene/butadiene_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=CS,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    15  number already selected     0
Number of orbitals selected is    15
Highest orbital read in is =   15
Time Now =         0.0137  Delta time =         0.0137 End GaussianCnv

Atoms found   10  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.6056180000   1.7344650000   0.0000000000
Z =  6 ZS =  6 r =   0.6056180000   0.4051920000   0.0000000000
Z =  6 ZS =  6 r =  -0.6056180000  -0.4051920000   0.0000000000
Z =  6 ZS =  6 r =  -0.6056180000  -1.7344650000   0.0000000000
Z =  1 ZS =  1 r =   1.5253680000   2.3019250000   0.0000000000
Z =  1 ZS =  1 r =  -0.3227130000   2.2927440000   0.0000000000
Z =  1 ZS =  1 r =   1.5472520000  -0.1349340000   0.0000000000
Z =  1 ZS =  1 r =  -1.5472520000   0.1349340000   0.0000000000
Z =  1 ZS =  1 r =   0.3227130000  -2.2927440000   0.0000000000
Z =  1 ZS =  1 r =  -1.5253680000  -2.3019250000   0.0000000000
Maximum distance from expansion center is    2.7614500251

+ Command FileName
+ 'MatrixElements' 'ButadieneBU.idy' 'REWIND'
Opening file ButadieneBU.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Butadiene.dat' 'REWIND'
Opening file Butadiene.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C2h  
Reduce angular grid using nthd =  2  nphid =  2
Found point group for abelian subgroup C2h  
Time Now =         0.0148  Delta time =         0.0011 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.32965  0.94410  0.00000   6  1.83716   6  1.83716
  3  0.83113  0.55607  0.00000   6  0.72867   6  0.72867
  4  0.55238  0.83359  0.00000   1  2.76145   1  2.76145
  5 -0.13938  0.99024  0.00000   1  2.31534   1  2.31534
  6  0.99622 -0.08688  0.00000   1  1.55312   1  1.55312
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.94410 -0.32965  0.00000
  3  0.55607 -0.83113  0.00000
  4  0.83359 -0.55238  0.00000
  5  0.99024  0.13938  0.00000
  6  0.08688  0.99622  0.00000
Computed default value of LMaxA =   19
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   19  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   2   2
   2   2   2   2   2   2   2   2   2   2   1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
   3   3   3   3   3   3   3   3   3   3   3   3   2   2   2   2   2   2   2   2
   2   2   2   1   1   1   1   1   1   1   1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
   3   3   3   2   2   2   2   2   2   2   1   1   1   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   0   0   0
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2h
LMax    50
 The dimension of each irreducable representation is
    AG    (  1)    BG    (  1)    AU    (  1)    BU    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  3       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  4       0.000000       0.000000      -1.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =AG    1  eigs =   1   1   1   1
irep =    2  sym =BG    1  eigs =   1   1  -1  -1
irep =    3  sym =AU    1  eigs =   1  -1  -1   1
irep =    4  sym =BU    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        371       1  1  1
 BG        1         2        281       1 -1 -1
 AU        1         3        281      -1 -1  1
 BU        1         4        366      -1  1 -1
Time Now =         1.2797  Delta time =         1.2649 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AG    1    0(   1)    1(   1)    2(   4)    3(   4)    4(   9)    5(   9)    6(  16)    7(  16)    8(  25)    9(  25)
          10(  36)   11(  36)   12(  49)   13(  49)   14(  64)   15(  64)   16(  81)   17(  81)   18( 100)   19( 100)
BG    1    0(   0)    1(   0)    2(   2)    3(   2)    4(   6)    5(   6)    6(  12)    7(  12)    8(  20)    9(  20)
          10(  30)   11(  30)   12(  42)   13(  42)   14(  56)   15(  56)   16(  72)   17(  72)   18(  90)   19(  90)
AU    1    0(   0)    1(   1)    2(   1)    3(   4)    4(   4)    5(   9)    6(   9)    7(  16)    8(  16)    9(  25)
          10(  25)   11(  36)   12(  36)   13(  49)   14(  49)   15(  64)   16(  64)   17(  81)   18(  81)   19( 100)
BU    1    0(   0)    1(   2)    2(   2)    3(   6)    4(   6)    5(  12)    6(  12)    7(  20)    8(  20)    9(  30)
          10(  30)   11(  42)   12(  42)   13(  56)   14(  56)   15(  72)   16(  72)   17(  90)   18(  90)   19( 110)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2h
LMax   100
 The dimension of each irreducable representation is
    AG    (  1)    BG    (  1)    AU    (  1)    BU    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  3       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  4       0.000000       0.000000      -1.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =AG    1  eigs =   1   1   1   1
irep =    2  sym =BG    1  eigs =   1   1  -1  -1
irep =    3  sym =AU    1  eigs =   1  -1  -1   1
irep =    4  sym =BU    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1       2601       1  1  1
 BG        1         2       2550       1 -1 -1
 AU        1         3       2500      -1 -1  1
 BU        1         4       2550      -1  1 -1
Time Now =         1.3175  Delta time =         0.0378 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   14.4247027603 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    14.42470 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  14.42470 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.72867 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.55312 Angs  Alpha Max = 0.30000E+03
    4  Center at =     1.83716 Angs  Alpha Max = 0.10800E+05
    5  Center at =     2.31534 Angs  Alpha Max = 0.30000E+03
    6  Center at =     2.76145 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.25491E-02     0.02039
    2    8    16    0.35347E-02     0.04867
    3    8    24    0.56669E-02     0.09401
    4    8    32    0.75871E-02     0.15470
    5    8    40    0.88541E-02     0.22553
    6    8    48    0.90474E-02     0.29791
    7    8    56    0.83489E-02     0.36471
    8    8    64    0.74419E-02     0.42424
    9    8    72    0.64741E-02     0.47603
   10    8    80    0.55335E-02     0.52030
   11    8    88    0.46678E-02     0.55764
   12    8    96    0.38983E-02     0.58883
   13    8   104    0.35526E-02     0.61725
   14    8   112    0.36363E-02     0.64634
   15    8   120    0.38076E-02     0.67680
   16    8   128    0.23621E-02     0.69570
   17    8   136    0.15015E-02     0.70771
   18    8   144    0.95439E-03     0.71535
   19    8   152    0.64988E-03     0.72055
   20    8   160    0.53766E-03     0.72485
   21    8   168    0.47743E-03     0.72867
   22    8   176    0.50920E-03     0.73274
   23    8   184    0.54286E-03     0.73708
   24    8   192    0.66917E-03     0.74244
   25    8   200    0.10153E-02     0.75056
   26    8   208    0.16142E-02     0.76347
   27    8   216    0.25663E-02     0.78400
   28    8   224    0.40801E-02     0.81664
   29    8   232    0.48109E-02     0.85513
   30    8   240    0.50376E-02     0.89543
   31    8   248    0.57543E-02     0.94147
   32    8   256    0.75683E-02     1.00201
   33    8   264    0.10091E-01     1.08274
   34    8   272    0.96808E-02     1.16019
   35    8   280    0.82385E-02     1.22610
   36    8   288    0.74423E-02     1.28564
   37    8   296    0.75738E-02     1.34623
   38    8   304    0.79307E-02     1.40967
   39    8   312    0.65373E-02     1.46197
   40    8   320    0.42620E-02     1.49607
   41    8   328    0.33575E-02     1.52293
   42    8   336    0.30654E-02     1.54745
   43    8   344    0.70951E-03     1.55312
   44    8   352    0.30552E-02     1.57757
   45    8   360    0.32571E-02     1.60362
   46    8   368    0.40150E-02     1.63574
   47    8   376    0.60918E-02     1.68448
   48    8   384    0.69536E-02     1.74011
   49    8   392    0.44201E-02     1.77547
   50    8   400    0.28096E-02     1.79794
   51    8   408    0.17859E-02     1.81223
   52    8   416    0.11352E-02     1.82131
   53    8   424    0.73375E-03     1.82718
   54    8   432    0.56820E-03     1.83173
   55    8   440    0.51255E-03     1.83583
   56    8   448    0.16586E-03     1.83716
   57    8   456    0.50920E-03     1.84123
   58    8   464    0.54286E-03     1.84557
   59    8   472    0.66917E-03     1.85093
   60    8   480    0.10153E-02     1.85905
   61    8   488    0.16142E-02     1.87196
   62    8   496    0.25663E-02     1.89249
   63    8   504    0.40801E-02     1.92513
   64    8   512    0.64868E-02     1.97703
   65    8   520    0.10313E-01     2.05953
   66    8   528    0.11705E-01     2.15317
   67    8   536    0.73861E-02     2.21226
   68    8   544    0.47159E-02     2.24999
   69    8   552    0.35236E-02     2.27818
   70    8   560    0.31037E-02     2.30301
   71    8   568    0.15421E-02     2.31534
   72    8   576    0.30552E-02     2.33979
   73    8   584    0.32571E-02     2.36584
   74    8   592    0.40150E-02     2.39796
   75    8   600    0.60918E-02     2.44670
   76    8   608    0.96851E-02     2.52418
   77    8   616    0.10806E-01     2.61062
   78    8   624    0.68694E-02     2.66558
   79    8   632    0.44327E-02     2.70104
   80    8   640    0.34203E-02     2.72840
   81    8   648    0.30777E-02     2.75303
   82    8   656    0.10531E-02     2.76145
   83    8   664    0.30552E-02     2.78589
   84    8   672    0.32571E-02     2.81195
   85    8   680    0.40150E-02     2.84407
   86    8   688    0.60918E-02     2.89280
   87    8   696    0.96851E-02     2.97028
   88    8   704    0.15398E-01     3.09347
   89    8   712    0.18224E-01     3.23926
   90    8   720    0.19083E-01     3.39192
   91    8   728    0.19982E-01     3.55178
   92    8   736    0.25540E-01     3.75609
   93    8   744    0.33219E-01     4.02184
   94    8   752    0.43809E-01     4.37231
   95    8   760    0.47149E-01     4.74950
   96    8   768    0.49489E-01     5.14542
   97    8   776    0.51610E-01     5.55830
   98    8   784    0.53540E-01     5.98662
   99    8   792    0.55305E-01     6.42906
  100    8   800    0.56922E-01     6.88443
  101    8   808    0.58407E-01     7.35169
  102    8   816    0.59775E-01     7.82989
  103    8   824    0.61036E-01     8.31817
  104    8   832    0.62201E-01     8.81578
  105    8   840    0.63280E-01     9.32203
  106    8   848    0.64281E-01     9.83628
  107    8   856    0.65211E-01    10.35796
  108    8   864    0.66076E-01    10.88657
  109    8   872    0.66883E-01    11.42164
  110    8   880    0.67636E-01    11.96273
  111    8   888    0.68341E-01    12.50945
  112    8   896    0.69000E-01    13.06145
  113    8   904    0.69619E-01    13.61841
  114    8   912    0.70201E-01    14.18001
  115    8   920    0.30586E-01    14.42470
Time Now =         1.4037  Delta time =         0.0861 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   19
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   18
 Actual value of lmasym found =     19
Number of regions of the same l expansion (NAngReg) =   20
Angular regions
    1 L =    2  from (    1)         0.00255  to (    7)         0.01784
    2 L =    5  from (    8)         0.02039  to (   15)         0.04514
    3 L =    7  from (   16)         0.04867  to (   23)         0.08834
    4 L =    9  from (   24)         0.09401  to (   31)         0.14711
    5 L =   11  from (   32)         0.15470  to (   39)         0.21668
    6 L =   19  from (   40)         0.22553  to (   71)         0.46956
    7 L =   27  from (   72)         0.47603  to (   79)         0.51477
    8 L =   35  from (   80)         0.52030  to (   95)         0.58493
    9 L =   43  from (   96)         0.58883  to (  103)         0.61370
   10 L =   50  from (  104)         0.61725  to (  240)         0.89543
   11 L =   43  from (  241)         0.90119  to (  248)         0.94147
   12 L =   35  from (  249)         0.94903  to (  256)         1.00201
   13 L =   27  from (  257)         1.01210  to (  287)         1.27819
   14 L =   35  from (  288)         1.28564  to (  295)         1.33865
   15 L =   43  from (  296)         1.34623  to (  303)         1.40174
   16 L =   50  from (  304)         1.40967  to (  712)         3.23926
   17 L =   43  from (  713)         3.25834  to (  720)         3.39192
   18 L =   35  from (  721)         3.41190  to (  728)         3.55178
   19 L =   27  from (  729)         3.57731  to (  744)         4.02184
   20 L =   19  from (  745)         4.06565  to (  920)        14.42470
There are     2 angular regions for computing spherical harmonics
    1 lval =   19
    2 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      96
Proc id =    1  Last grid point =     120
Proc id =    2  Last grid point =     144
Proc id =    3  Last grid point =     160
Proc id =    4  Last grid point =     184
Proc id =    5  Last grid point =     208
Proc id =    6  Last grid point =     224
Proc id =    7  Last grid point =     248
Proc id =    8  Last grid point =     288
Proc id =    9  Last grid point =     320
Proc id =   10  Last grid point =     336
Proc id =   11  Last grid point =     360
Proc id =   12  Last grid point =     376
Proc id =   13  Last grid point =     400
Proc id =   14  Last grid point =     424
Proc id =   15  Last grid point =     440
Proc id =   16  Last grid point =     464
Proc id =   17  Last grid point =     480
Proc id =   18  Last grid point =     504
Proc id =   19  Last grid point =     528
Proc id =   20  Last grid point =     544
Proc id =   21  Last grid point =     568
Proc id =   22  Last grid point =     584
Proc id =   23  Last grid point =     608
Proc id =   24  Last grid point =     632
Proc id =   25  Last grid point =     648
Proc id =   26  Last grid point =     672
Proc id =   27  Last grid point =     688
Proc id =   28  Last grid point =     712
Proc id =   29  Last grid point =     744
Proc id =   30  Last grid point =     832
Proc id =   31  Last grid point =     920
Time Now =         1.7465  Delta time =         0.3428 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -11.238012  AG    1 at max irg =  176  r =   0.73274
     2  Orig    2  Eng =  -11.237176  BU    1 at max irg =  176  r =   0.73274
     3  Orig    3  Eng =  -11.227501  AG    1 at max irg =  448  r =   1.83716
     4  Orig    4  Eng =  -11.227494  BU    1 at max irg =  448  r =   1.83716
     5  Orig    5  Eng =   -1.095046  AG    1 at max irg =  280  r =   1.22610
     6  Orig    6  Eng =   -1.003877  BU    1 at max irg =  312  r =   1.46197
     7  Orig    7  Eng =   -0.826695  AG    1 at max irg =  552  r =   2.27818
     8  Orig    8  Eng =   -0.755775  BU    1 at max irg =  296  r =   1.34623
     9  Orig    9  Eng =   -0.646753  BU    1 at max irg =  608  r =   2.52418
    10  Orig   10  Eng =   -0.637244  AG    1 at max irg =  504  r =   1.92513
    11  Orig   11  Eng =   -0.560598  AG    1 at max irg =  304  r =   1.40967
    12  Orig   12  Eng =   -0.544913  BU    1 at max irg =  528  r =   2.15317
    13  Orig   13  Eng =   -0.493838  AG    1 at max irg =  360  r =   1.60362
    14  Orig   14  Eng =   -0.446687  AU    1 at max irg =  256  r =   1.00201
    15  Orig   15  Eng =   -0.326450  BG    1 at max irg =  472  r =   1.85093

Rotation coefficients for orbital     1  grp =    1 AG    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 BU    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 AG    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 BU    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 AG    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 BU    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 AG    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 BU    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 BU    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 AG    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 AG    1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 BU    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 AG    1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 AU    1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 BG    1
     1  1.0000000000
Number of orbital groups and degeneracis are        15
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        15
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =         2.3136  Delta time =         0.5671 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   15
Orbital     1 of  AG    1 symmetry normalization integral =  0.99982711
Orbital     2 of  BU    1 symmetry normalization integral =  0.99980266
Orbital     3 of  AG    1 symmetry normalization integral =  0.99226782
Orbital     4 of  BU    1 symmetry normalization integral =  0.99175278
Orbital     5 of  AG    1 symmetry normalization integral =  0.99987567
Orbital     6 of  BU    1 symmetry normalization integral =  0.99973620
Orbital     7 of  AG    1 symmetry normalization integral =  0.99982278
Orbital     8 of  BU    1 symmetry normalization integral =  0.99996098
Orbital     9 of  BU    1 symmetry normalization integral =  0.99998998
Orbital    10 of  AG    1 symmetry normalization integral =  0.99999593
Orbital    11 of  AG    1 symmetry normalization integral =  0.99999075
Orbital    12 of  BU    1 symmetry normalization integral =  0.99999266
Orbital    13 of  AG    1 symmetry normalization integral =  0.99999612
Orbital    14 of  AU    1 symmetry normalization integral =  0.99999889
Orbital    15 of  BG    1 symmetry normalization integral =  0.99999823
Time Now =         4.3725  Delta time =         2.0589 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   15
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AG    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   4  name - BU    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AG    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   4  name - BU    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AG    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   4  name - BU    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AG    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   4  name - BU    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   4  name - BU    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AG    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - AG    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   4  name - BU    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   1  name - AG    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   3  name - AU    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   2  name - BG    1
Orbital occupations by degenerate group
    1  AG       occ = 2
    2  BU       occ = 2
    3  AG       occ = 2
    4  BU       occ = 2
    5  AG       occ = 2
    6  BU       occ = 2
    7  AG       occ = 2
    8  BU       occ = 2
    9  BU       occ = 2
   10  AG       occ = 2
   11  AG       occ = 2
   12  BU       occ = 2
   13  AG       occ = 2
   14  AU       occ = 2
   15  BG       occ = 1
The dimension of each irreducable representation is
    AG    (  1)    BG    (  1)    AU    (  1)    BU    (  1)
Symmetry of the continuum orbital is AU   
Symmetry of the total state is BU   
Spin degeneracy of the total state is =    1
Symmetry of the target state is BG   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AG   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AG       occ = 2
    2  BU       occ = 2
    3  AG       occ = 2
    4  BU       occ = 2
    5  AG       occ = 2
    6  BU       occ = 2
    7  AG       occ = 2
    8  BU       occ = 2
    9  BU       occ = 2
   10  AG       occ = 2
   11  AG       occ = 2
   12  BU       occ = 2
   13  AG       occ = 2
   14  AU       occ = 2
   15  BG       occ = 2
Open shell symmetry types
    1  BG     iele =    1
Use only configuration of type BG   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    BG    (  1)

 representation BG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  BG     iele =    1
    2  AU     iele =    1
Use only configuration of type BU   
 Each irreducable representation is present the number of times indicated
    BU    (  1)

 representation BU     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  BG     iele =    1
Use only configuration of type BG   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    BG    (  1)

 representation BG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Closed shell target
Time Now =         4.3733  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    3
Symmetry of target =    2
Symmetry of total states =    4

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   29|   31>

Reduced formula list
    1   15    1 -0.1414213562E+01
Time Now =         4.3736  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     3 or AU   
Symmetry of total final state (iTotalSym) =     4 or BU   
Symmetry of the initial state (iInitSym) =     1 or AG   
Symmetry of the ionized target state (iTargSym) =     2 or BG   
List of unique symmetry types
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types AU    BG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types AU    AU   
 Each irreducable representation is present the number of times indicated
    AG    (  1)
In the product of the symmetry types AU    BU   
 Each irreducable representation is present the number of times indicated
    BG    (  1)
Unique dipole matrix type     1 Dipole symmetry type =AU   
     Final state symmetry type = AU     Target sym =BG   
     Continuum type =BU   
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    BG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types BU    AU   
 Each irreducable representation is present the number of times indicated
    BG    (  1)
Unique dipole matrix type     2 Dipole symmetry type =BU   
     Final state symmetry type = BU     Target sym =BG   
     Continuum type =AU   
In the product of the symmetry types BU    BU   
 Each irreducable representation is present the number of times indicated
    AG    (  1)
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
Irreducible representation containing the dipole operator is BU   
Number of different dipole operators in this representation is     2
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 15  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 15  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =AU   
Time Now =        14.0113  Delta time =         9.6378 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     29.00000000
Time Now =        16.0188  Delta time =         2.0075 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.29000000E+02 facnorm =  0.10000000E+01
Time Now =        16.2598  Delta time =         0.2409 Electronic part
Time Now =        16.2825  Delta time =         0.0227 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.90700000E+01  eV
 Do E =  0.14200000E+01 eV (  0.52184043E-01 AU)
Time Now =        16.3270  Delta time =         0.0446 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = AU    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   17
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    72
Number of partial waves (np) =   281
Number of asymptotic solutions on the right (NAsymR) =    81
Number of asymptotic solutions on the left (NAsymL) =     4
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     4
Maximum in the asymptotic region (lpasym) =   19
Number of partial waves in the asymptotic region (npasym) =  100
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  400
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   49
Higest l included in the K matrix (lna) =   17
Highest l used at large r (lpasym) =   19
Higest l used in the asymptotic potential (lpzb) =   38
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  143
Time Now =        16.3646  Delta time =         0.0375 Energy independent setup

Compute solution for E =    1.4200000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.86042284E-15 Asymp Coef   =  -0.10136547E-08 (eV Angs^(n)) 
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.37798132E-03 Asymp Moment =  -0.85300183E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.57979641E-03 Asymp Moment =  -0.13084440E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) = -0.38223627E-03 Asymp Moment =   0.86260410E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.20483314E-17
 i =  2  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.18079280E-17
 i =  3  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.15346418E-17
 i =  4  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.12383496E-17
For potential     3
Number of asymptotic regions =      78
Final point in integration =   0.64863449E+03 Angstroms
Time Now =       159.2128  Delta time =       142.8483 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.33548634E-01, 0.14390382E+00) (-0.19203179E+01,-0.67253233E-01)
  ( 0.37103142E+00,-0.10678635E+00) (-0.18268009E+01, 0.31259584E+00)
  ( 0.10335192E+00,-0.40738445E-01) ( 0.28684314E-01,-0.14132645E-01)
  (-0.13330552E-01, 0.10954766E-01) ( 0.65291962E-01,-0.37805907E-01)
  ( 0.47132321E-01,-0.27091774E-01) (-0.16762869E-02, 0.12482125E-02)
  (-0.13816563E-02, 0.11599073E-02) (-0.90042241E-04, 0.14370339E-03)
  ( 0.36458803E-03,-0.34860813E-03) (-0.10317959E-02, 0.10008943E-02)
  (-0.93971789E-03, 0.84630770E-03) ( 0.46209610E-03,-0.20286788E-03)
  (-0.61190840E-05,-0.39254589E-05) ( 0.11185981E-04,-0.16430221E-04)
  ( 0.12907927E-04,-0.13378943E-04) (-0.63089661E-06, 0.48462744E-06)
  (-0.61002630E-05, 0.56893657E-05) ( 0.11510520E-04,-0.12632575E-04)
  ( 0.70844212E-05,-0.11254645E-04) (-0.86577557E-05, 0.28217547E-05)
  (-0.11212703E-04, 0.10549968E-04) ( 0.13193481E-06,-0.77579671E-07)
  ( 0.92025708E-07, 0.75779136E-08) (-0.61602770E-07, 0.11613113E-06)
  (-0.97973302E-07, 0.10048445E-06) ( 0.10839678E-07,-0.14734098E-07)
  ( 0.59609647E-07,-0.56817290E-07) (-0.94343746E-07, 0.10329950E-06)
  (-0.40573170E-07, 0.82520557E-07) ( 0.89737759E-07,-0.35322527E-07)
  ( 0.89440064E-07,-0.92892598E-07) (-0.62484687E-07,-0.22616545E-07)
  ( 0.49828111E-10, 0.29160503E-09) (-0.84518371E-09, 0.57711295E-09)
  (-0.57498110E-09, 0.89223897E-10) ( 0.33926557E-09,-0.59018705E-09)
  ( 0.56298877E-09,-0.55924591E-09) (-0.87486529E-10, 0.12191556E-09)
  (-0.37852185E-09, 0.37514485E-09) ( 0.55861363E-09,-0.60335076E-09)
  ( 0.21932342E-09,-0.42640450E-09) (-0.55876114E-09, 0.28283153E-09)
  (-0.55049365E-09, 0.55826968E-09) ( 0.39466973E-09, 0.50894639E-10)
  ( 0.89366516E-09,-0.48940394E-09) (-0.36697316E-11, 0.14657355E-11)
  (-0.72673953E-13,-0.12042513E-11) ( 0.35999816E-11,-0.27802623E-11)
  ( 0.22619613E-11,-0.73219658E-12) (-0.15564969E-11, 0.23676081E-11)
  (-0.23684423E-11, 0.23791309E-11) ( 0.45602260E-12,-0.62803090E-12)
  ( 0.16743827E-11,-0.17535130E-11) (-0.23967900E-11, 0.26290830E-11)
  (-0.99383375E-12, 0.17095584E-11) ( 0.23391860E-11,-0.14661215E-11)
  ( 0.24690045E-11,-0.25134252E-11) (-0.14607332E-11,-0.14837178E-13)
  (-0.39960149E-11, 0.25837226E-11) (-0.10261946E-11, 0.18898774E-11)
  ( 0.79740720E-14,-0.69586060E-14) ( 0.12084530E-13,-0.63242031E-14)
  (-0.43409969E-15, 0.37469134E-14) (-0.11195114E-13, 0.97004963E-14)
  (-0.63483385E-14, 0.29769767E-14) ( 0.53807793E-14,-0.76134916E-14)
  ( 0.73992593E-14,-0.78304817E-14) (-0.16615333E-14, 0.23100649E-14)
  (-0.54133823E-14, 0.60866168E-14) ( 0.76273103E-14,-0.87676725E-14)
  ( 0.34435812E-14,-0.54620609E-14) (-0.70828470E-14, 0.53294240E-14)
  (-0.81298713E-14, 0.86374712E-14) ( 0.37256720E-14,-0.20912908E-15)
  ( 0.12467763E-13,-0.92412162E-14) ( 0.42111981E-14,-0.66271473E-14)
  (-0.10297747E-13, 0.28554843E-14)
     ROW  2
  ( 0.15282437E-01, 0.42034797E-01) (-0.61171314E+00,-0.17625026E-01)
  ( 0.12224180E+00,-0.30726703E-01) (-0.58807463E+00, 0.97035431E-01)
  ( 0.31637956E-01,-0.13010097E-01) ( 0.92017552E-02,-0.45940877E-02)
  (-0.38384330E-02, 0.34347879E-02) ( 0.19354853E-01,-0.12055852E-01)
  ( 0.14163545E-01,-0.85355938E-02) (-0.48193038E-03, 0.38945015E-03)
  (-0.37739134E-03, 0.36191093E-03) (-0.39669732E-04, 0.48251789E-04)
  ( 0.80741739E-04,-0.10572349E-03) (-0.26127323E-03, 0.30908947E-03)
  (-0.25137470E-03, 0.26153989E-03) ( 0.13299377E-03,-0.63809967E-04)
  (-0.13736142E-05,-0.11766116E-05) ( 0.27308838E-05,-0.49168032E-05)
  ( 0.28916955E-05,-0.39761814E-05) (-0.12850188E-08, 0.62733313E-07)
  (-0.11303554E-05, 0.15959260E-05) ( 0.23587684E-05,-0.36779419E-05)
  ( 0.15682803E-05,-0.33159411E-05) (-0.19228713E-05, 0.83433255E-06)
  (-0.27339309E-05, 0.31776992E-05) ( 0.31041246E-07,-0.21888052E-07)
  ( 0.20252898E-07, 0.31359531E-08) (-0.11490324E-07, 0.32876890E-07)
  (-0.18642049E-07, 0.27566172E-07) ( 0.12540087E-08,-0.34351108E-08)
  ( 0.10166902E-07,-0.14626507E-07) (-0.16697447E-07, 0.27731352E-07)
  (-0.67079415E-08, 0.23015831E-07) ( 0.18254979E-07,-0.88710947E-08)
  ( 0.18372412E-07,-0.25900448E-07) (-0.14331487E-07,-0.67364812E-08)
  (-0.57573775E-11, 0.85160577E-10) (-0.18245888E-09, 0.15044483E-09)
  (-0.12062700E-09, 0.14000532E-10) ( 0.54145761E-10,-0.15593153E-09)
  ( 0.98322912E-10,-0.14059831E-09) (-0.11996355E-10, 0.28477550E-10)
  (-0.62062917E-10, 0.89813425E-10) ( 0.92082526E-10,-0.14938240E-09)
  ( 0.30652024E-10,-0.11141242E-09) (-0.10799405E-09, 0.64806090E-10)
  (-0.10440333E-09, 0.14378421E-09) ( 0.84976352E-10, 0.19050164E-10)
  ( 0.20319027E-09,-0.13082172E-09) (-0.73332975E-12, 0.33632845E-12)
  ( 0.51222054E-13,-0.34975651E-12) ( 0.72863109E-12,-0.67746527E-12)
  ( 0.44570758E-12,-0.13570669E-12) (-0.24398388E-12, 0.58311578E-12)
  (-0.39407777E-12, 0.55333750E-12) ( 0.67163797E-13,-0.14249139E-12)
  ( 0.26741332E-12,-0.39539253E-12) (-0.38081489E-12, 0.60654417E-12)
  (-0.13875520E-12, 0.41784522E-12) ( 0.43007310E-12,-0.31662687E-12)
  ( 0.45155602E-12,-0.60506336E-12) (-0.28713557E-12,-0.37371930E-13)
  (-0.84211015E-12, 0.63979574E-12) (-0.32063498E-12, 0.53383324E-12)
  ( 0.18836258E-14,-0.17939343E-14) ( 0.22732670E-14,-0.13522373E-14)
  (-0.30008171E-15, 0.10745666E-14) (-0.21434697E-14, 0.22303199E-14)
  (-0.11586544E-14, 0.54398073E-15) ( 0.85168361E-15,-0.17629978E-14)
  ( 0.11822716E-14,-0.17062386E-14) (-0.25307381E-15, 0.50689798E-15)
  (-0.84190826E-15, 0.13047112E-14) ( 0.11767426E-14,-0.19062849E-14)
  ( 0.49828759E-15,-0.12578693E-14) (-0.12311956E-14, 0.10952782E-14)
  (-0.14457044E-14, 0.19678601E-14) ( 0.64440806E-15, 0.85082932E-16)
  ( 0.24560141E-14,-0.21375626E-14) ( 0.11738743E-14,-0.18041128E-14)
  (-0.18237667E-14, 0.44019709E-15)
     ROW  3
  (-0.70114307E+00, 0.25821130E+00) (-0.80006053E+00,-0.84359162E+00)
  (-0.89802658E+00,-0.73697334E+00) ( 0.79601026E+00, 0.57779683E+00)
  (-0.39347314E-01, 0.10521450E-01) (-0.37600159E-02, 0.11819000E-01)
  ( 0.83968254E-02, 0.52075633E-02) (-0.18405605E-01,-0.23506745E-02)
  (-0.24516751E-02,-0.15372614E-01) ( 0.20161542E-03,-0.18531840E-03)
  ( 0.55256669E-03,-0.42806104E-03) ( 0.44281098E-03,-0.21030642E-03)
  ( 0.26578560E-03,-0.23191264E-04) (-0.11902228E-03,-0.10964389E-03)
  (-0.49247510E-03, 0.16189317E-03) (-0.94285931E-03, 0.46309783E-03)
  ( 0.62699314E-05,-0.35220704E-05) ( 0.71630738E-05, 0.20083966E-05)
  ( 0.10215558E-05, 0.51567528E-05) (-0.67834708E-05, 0.30174411E-05)
  (-0.73956945E-05, 0.82766312E-06) ( 0.73321011E-05, 0.66543038E-06)
  ( 0.90948380E-05,-0.28282813E-05) ( 0.44373983E-05,-0.71369863E-05)
  (-0.21693387E-05,-0.50779502E-05) ( 0.57320298E-07, 0.28573211E-07)
  (-0.47819110E-07, 0.36565276E-07) (-0.11399701E-06, 0.72442093E-08)
  (-0.56597452E-07,-0.21150416E-07) ( 0.65567237E-07,-0.26992281E-07)
  ( 0.90160867E-07,-0.17693803E-07) (-0.10138787E-06, 0.11126421E-07)
  (-0.95838651E-07, 0.31735633E-07) ( 0.12743788E-07, 0.43549192E-07)
  ( 0.10895468E-06, 0.20920614E-07) ( 0.84482973E-07,-0.18029373E-07)
  (-0.74411050E-09, 0.16003468E-09) (-0.64411818E-09,-0.30551729E-10)
  ( 0.25666966E-09,-0.21245692E-09) ( 0.87238413E-09,-0.20476099E-09)
  ( 0.50167156E-09,-0.20819187E-10) (-0.43777230E-09, 0.18828358E-09)
  (-0.65455159E-09, 0.19619261E-09) ( 0.77104503E-09,-0.19602066E-09)
  ( 0.67799530E-09,-0.25753571E-09) (-0.21279489E-09,-0.13165824E-09)
  (-0.94032492E-09, 0.94638883E-10) (-0.68257931E-09, 0.22657574E-09)
  ( 0.23692121E-09, 0.14545609E-09) ( 0.11168039E-12,-0.80429661E-12)
  ( 0.40987192E-11,-0.13903316E-11) ( 0.34565130E-11,-0.60802182E-12)
  (-0.10933046E-11, 0.89428760E-12) (-0.42676573E-11, 0.15743805E-11)
  (-0.25638786E-11, 0.66153021E-12) ( 0.20287019E-11,-0.10096512E-11)
  ( 0.31361515E-11,-0.12959288E-11) (-0.37891476E-11, 0.14567670E-11)
  (-0.32824336E-11, 0.15136066E-11) ( 0.11329375E-11, 0.14127183E-12)
  ( 0.46585573E-11,-0.12961575E-11) ( 0.32811230E-11,-0.14215589E-11)
  (-0.15085767E-11,-0.26877164E-12) (-0.39548489E-11, 0.79643895E-12)
  ( 0.13059151E-13,-0.27773542E-14) (-0.43422674E-15, 0.23857070E-14)
  (-0.14616928E-13, 0.65815023E-14) (-0.12188793E-13, 0.41850746E-14)
  ( 0.36189554E-14,-0.29530611E-14) ( 0.14689925E-13,-0.72396631E-14)
  ( 0.89724023E-14,-0.37926159E-14) (-0.67728214E-14, 0.40000068E-14)
  (-0.10643234E-13, 0.56563739E-14) ( 0.13074712E-13,-0.66778383E-14)
  ( 0.11329123E-13,-0.63479902E-14) (-0.38359924E-14, 0.56055436E-15)
  (-0.15881050E-13, 0.67131345E-14) (-0.11056317E-13, 0.58396549E-14)
  ( 0.56951359E-14,-0.54018715E-15) ( 0.15240984E-13,-0.51902981E-14)
  ( 0.66621877E-14,-0.36272797E-14)
     ROW  4
  (-0.16398081E+00, 0.75243286E-01) (-0.17643737E+00,-0.18786693E+00)
  (-0.19415537E+00,-0.16411695E+00) ( 0.17236420E+00, 0.13081045E+00)
  (-0.12120190E-01, 0.23851500E-02) (-0.41393282E-02, 0.27469012E-02)
  (-0.31325431E-03, 0.12645633E-02) (-0.36175372E-02,-0.67482974E-03)
  ( 0.15859065E-02,-0.36322768E-02) ( 0.57301568E-04,-0.42816372E-04)
  ( 0.20053831E-03,-0.11360006E-03) ( 0.16617366E-03,-0.71204104E-04)
  ( 0.95280171E-04,-0.22790093E-04) (-0.28762327E-04,-0.15972819E-04)
  (-0.16047573E-03, 0.55522589E-04) (-0.30267437E-03, 0.12426520E-03)
  ( 0.21684776E-05,-0.10359172E-05) ( 0.12702259E-05, 0.47330862E-06)
  (-0.63290933E-06, 0.14869238E-05) (-0.19565368E-05, 0.10473198E-05)
  (-0.17143171E-05, 0.41820410E-06) ( 0.13608536E-05, 0.67581265E-07)
  ( 0.22598532E-05,-0.94054358E-06) ( 0.19574098E-05,-0.20355586E-05)
  ( 0.17260009E-06,-0.13591010E-05) ( 0.48808230E-08, 0.90832486E-08)
  (-0.15883170E-07, 0.10689558E-07) (-0.21578654E-07, 0.78011348E-09)
  (-0.62572899E-08,-0.77945324E-08) ( 0.15839892E-07,-0.82226039E-08)
  ( 0.18428936E-07,-0.47687156E-08) (-0.18694576E-07, 0.20289092E-08)
  (-0.20854294E-07, 0.85951818E-08) (-0.35491337E-08, 0.13391563E-07)
  ( 0.18547050E-07, 0.70744175E-08) ( 0.23240945E-07,-0.49402110E-08)
  (-0.16703053E-09, 0.34417545E-10) (-0.95954372E-10,-0.27058981E-10)
  ( 0.82501405E-10,-0.61794428E-10) ( 0.16908793E-09,-0.36490544E-10)
  ( 0.77680819E-10, 0.14303478E-10) (-0.97244440E-10, 0.48827172E-10)
  (-0.12978322E-09, 0.41771521E-10) ( 0.14494948E-09,-0.34620216E-10)
  ( 0.14161612E-09,-0.59439087E-10) (-0.14625509E-10,-0.49376103E-10)
  (-0.17395234E-09, 0.46519354E-11) (-0.17330468E-09, 0.58259921E-10)
  (-0.11762409E-10, 0.52476699E-10) ( 0.28406609E-12,-0.27243143E-12)
  ( 0.90024053E-12,-0.30304692E-12) ( 0.56178063E-12,-0.32635643E-13)
  (-0.33945654E-12, 0.25996538E-12) (-0.83574961E-12, 0.29610952E-12)
  (-0.43220363E-12, 0.61242998E-13) ( 0.43402906E-12,-0.23531253E-12)
  ( 0.61598372E-12,-0.25823157E-12) (-0.72066872E-12, 0.26454354E-12)
  (-0.67716050E-12, 0.32477267E-12) ( 0.12033664E-12, 0.11611566E-12)
  ( 0.87514955E-12,-0.20510744E-12) ( 0.79648933E-12,-0.35103889E-12)
  (-0.55208664E-13,-0.17641232E-12) (-0.71872874E-12, 0.12051838E-12)
  ( 0.20431133E-14,-0.25395091E-15) (-0.95358859E-15, 0.93333288E-15)
  (-0.31395630E-14, 0.14184260E-14) (-0.20218174E-14, 0.53917609E-15)
  ( 0.10876276E-14,-0.85792325E-15) ( 0.28764023E-14,-0.13891124E-14)
  ( 0.15557235E-14,-0.54232751E-15) (-0.14158892E-14, 0.88008462E-15)
  (-0.20710002E-14, 0.11043483E-14) ( 0.24874870E-14,-0.12351967E-14)
  ( 0.23137694E-14,-0.13219671E-14) (-0.44196417E-15,-0.16065222E-15)
  (-0.29768439E-14, 0.11709831E-14) (-0.26010157E-14, 0.14007940E-14)
  ( 0.39134209E-15, 0.32941752E-15) ( 0.28066822E-14,-0.90396652E-15)
  ( 0.19329221E-14,-0.10098251E-14)
MaxIter =   8 c.s. =     12.51023586 rmsk=     0.00000000  Abs eps    0.22136337E-05  Rel eps    0.17933617E-07
Time Now =       422.9073  Delta time =       263.6945 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       422.9151  Delta time =         0.0078 End CnvIdy
Found     1 energies :
     1.42000000
List of matrix element types found   Number =    1
    1  Cont Sym AU     Targ Sym BG     Total Sym BU   
Keeping     1 energies :
     1.42000000
Time Now =       422.9151  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.0700 eV
Label -Butadiene molecular ionization
Cross section by partial wave      F
Cross Sections for Butadiene molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.76223337E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.56242882E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.42648174E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.39945937E-01

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.10558746E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.23089370E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     7.6223     5.6243     4.2648    -0.0399    -0.0106     0.0231
Time Now =       422.9221  Delta time =         0.0070 End CrossSection

+ Command FileName
+ 'MatrixElements' 'ButadieneAU.idy' 'REWIND'
Opening file ButadieneAU.idy at position REWIND
+ Data Record ScatSym - 'AU'
+ Data Record ScatContSym - 'BU'

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   15
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AG    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   4  name - BU    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AG    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   4  name - BU    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AG    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   4  name - BU    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AG    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   4  name - BU    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   4  name - BU    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AG    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - AG    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   4  name - BU    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   1  name - AG    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   3  name - AU    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   2  name - BG    1
Orbital occupations by degenerate group
    1  AG       occ = 2
    2  BU       occ = 2
    3  AG       occ = 2
    4  BU       occ = 2
    5  AG       occ = 2
    6  BU       occ = 2
    7  AG       occ = 2
    8  BU       occ = 2
    9  BU       occ = 2
   10  AG       occ = 2
   11  AG       occ = 2
   12  BU       occ = 2
   13  AG       occ = 2
   14  AU       occ = 2
   15  BG       occ = 1
The dimension of each irreducable representation is
    AG    (  1)    BG    (  1)    AU    (  1)    BU    (  1)
Symmetry of the continuum orbital is BU   
Symmetry of the total state is AU   
Spin degeneracy of the total state is =    1
Symmetry of the target state is BG   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AG   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AG       occ = 2
    2  BU       occ = 2
    3  AG       occ = 2
    4  BU       occ = 2
    5  AG       occ = 2
    6  BU       occ = 2
    7  AG       occ = 2
    8  BU       occ = 2
    9  BU       occ = 2
   10  AG       occ = 2
   11  AG       occ = 2
   12  BU       occ = 2
   13  AG       occ = 2
   14  AU       occ = 2
   15  BG       occ = 2
Open shell symmetry types
    1  BG     iele =    1
Use only configuration of type BG   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    BG    (  1)

 representation BG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  BG     iele =    1
    2  BU     iele =    1
Use only configuration of type AU   
 Each irreducable representation is present the number of times indicated
    AU    (  1)

 representation AU     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  BG     iele =    1
Use only configuration of type BG   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    BG    (  1)

 representation BG     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Closed shell target
Time Now =       422.9229  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   32
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   30   31
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    4
Symmetry of target =    2
Symmetry of total states =    3

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   29|   31>

Reduced formula list
    1   15    1 -0.1414213562E+01
Time Now =       422.9231  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     4 or BU   
Symmetry of total final state (iTotalSym) =     3 or AU   
Symmetry of the initial state (iInitSym) =     1 or AG   
Symmetry of the ionized target state (iTargSym) =     2 or BG   
List of unique symmetry types
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types AU    BG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types AU    AU   
 Each irreducable representation is present the number of times indicated
    AG    (  1)
In the product of the symmetry types AU    BU   
 Each irreducable representation is present the number of times indicated
    BG    (  1)
Unique dipole matrix type     1 Dipole symmetry type =AU   
     Final state symmetry type = AU     Target sym =BG   
     Continuum type =BU   
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    BG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types BU    AU   
 Each irreducable representation is present the number of times indicated
    BG    (  1)
Unique dipole matrix type     2 Dipole symmetry type =BU   
     Final state symmetry type = BU     Target sym =BG   
     Continuum type =AU   
In the product of the symmetry types BU    BU   
 Each irreducable representation is present the number of times indicated
    AG    (  1)
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
In the product of the symmetry types BU    AG   
 Each irreducable representation is present the number of times indicated
    BU    (  1)
Irreducible representation containing the dipole operator is AU   
Number of different dipole operators in this representation is     1
In the product of the symmetry types AU    AG   
 Each irreducable representation is present the number of times indicated
    AU    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 15  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =BU   
Time Now =       427.7583  Delta time =         4.8351 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     29.00000000
Time Now =       428.8331  Delta time =         1.0748 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.29000000E+02 facnorm =  0.10000000E+01
Time Now =       429.0734  Delta time =         0.2403 Electronic part
Time Now =       429.0964  Delta time =         0.0231 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.90700000E+01  eV
 Do E =  0.14200000E+01 eV (  0.52184043E-01 AU)
Time Now =       429.1407  Delta time =         0.0443 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = BU    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   17
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    72
Number of partial waves (np) =   366
Number of asymptotic solutions on the right (NAsymR) =    90
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   19
Number of partial waves in the asymptotic region (npasym) =  110
Number of orthogonality constraints (NOrthUse) =    6
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  400
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   49
Higest l included in the K matrix (lna) =   17
Highest l used at large r (lpasym) =   19
Higest l used in the asymptotic potential (lpzb) =   38
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  168
Time Now =       429.1779  Delta time =         0.0372 Energy independent setup

Compute solution for E =    1.4200000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.86042284E-15 Asymp Coef   =  -0.10136547E-08 (eV Angs^(n)) 
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.37798132E-03 Asymp Moment =  -0.85300183E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.57979641E-03 Asymp Moment =  -0.13084440E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) = -0.38223627E-03 Asymp Moment =   0.86260410E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.20483314E-17
 i =  2  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.18079280E-17
 i =  3  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.15346418E-17
 i =  4  exps = -0.10903495E+03 -0.20000000E+01  stpote =  0.12383496E-17
For potential     3
Number of asymptotic regions =      78
Final point in integration =   0.64863449E+03 Angstroms
Time Now =       601.4420  Delta time =       172.2641 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.52526516E+00,-0.40314781E+00) ( 0.11983817E+01,-0.76254425E+00)
  ( 0.85721631E+00, 0.72756486E-01) (-0.16294577E+01, 0.16800837E+00)
  (-0.27795072E+01, 0.58696541E+00) ( 0.41471326E+00,-0.47478398E-01)
  (-0.64491112E-01, 0.62523549E-01) ( 0.76754880E-01,-0.32303228E-01)
  ( 0.54058856E-01,-0.32327752E-01) ( 0.14544144E+00,-0.73953327E-01)
  ( 0.41528620E-01,-0.29103263E-02) (-0.47631209E-01, 0.61909680E-01)
  ( 0.19502185E-02,-0.33465135E-02) (-0.63626741E-03,-0.24782784E-03)
  (-0.17644283E-02, 0.14684365E-02) (-0.87049549E-03, 0.91590615E-03)
  (-0.24318390E-02, 0.21943324E-02) (-0.88799274E-03, 0.32191031E-03)
  ( 0.80908939E-03,-0.13241146E-02) ( 0.10216089E-03,-0.30545367E-03)
  (-0.99844353E-05, 0.28551395E-04) (-0.10431263E-04, 0.24384360E-04)
  ( 0.70547089E-05,-0.37101014E-05) ( 0.18574786E-04,-0.21937659E-04)
  ( 0.95968121E-05,-0.12153007E-04) ( 0.21808867E-04,-0.27733493E-04)
  ( 0.44703272E-05,-0.41978336E-05) (-0.11660165E-04, 0.17216558E-04)
  (-0.81539909E-05, 0.91496363E-05) ( 0.33999826E-05,-0.23885097E-04)
  ( 0.38151748E-07, 0.46742671E-07) ( 0.89850110E-07,-0.17330724E-06)
  ( 0.89271212E-07,-0.16240107E-06) (-0.36009432E-07, 0.42344246E-07)
  (-0.13529982E-06, 0.18463362E-06) (-0.75254546E-07, 0.10167818E-06)
  (-0.14008532E-06, 0.20801117E-06) (-0.86181809E-09, 0.15166008E-07)
  ( 0.10998528E-06,-0.15144940E-06) ( 0.71258833E-07,-0.93821235E-07)
  (-0.23471177E-07, 0.10743295E-06) ( 0.93992698E-09, 0.19509952E-06)
  (-0.29447604E-09,-0.96040936E-09) (-0.15949108E-09,-0.67005237E-10)
  (-0.58189526E-09, 0.94922966E-09) (-0.56604123E-09, 0.88066063E-09)
  ( 0.15991101E-09,-0.24482526E-09) ( 0.75313334E-09,-0.10655126E-08)
  ( 0.42983819E-09,-0.59378092E-09) ( 0.71667761E-09,-0.10994872E-08)
  (-0.83800740E-10, 0.15662033E-10) (-0.68980290E-09, 0.93210969E-09)
  (-0.42393206E-09, 0.58695785E-09) ( 0.20913605E-09,-0.50229120E-09)
  ( 0.33066568E-09,-0.89748722E-09) ( 0.12699305E-09, 0.73524991E-10)
  ( 0.37228379E-13, 0.14245573E-11) (-0.48475842E-12, 0.31169522E-11)
  ( 0.46641270E-12,-0.23013708E-14) ( 0.26340677E-11,-0.40195274E-11)
  ( 0.24984802E-11,-0.36781220E-11) (-0.66086106E-12, 0.10550786E-11)
  (-0.31811459E-11, 0.45724572E-11) (-0.18141062E-11, 0.25620775E-11)
  (-0.28863826E-11, 0.44314114E-11) ( 0.48451838E-12,-0.34393404E-12)
  ( 0.30434187E-11,-0.41695226E-11) ( 0.18664858E-11,-0.26356711E-11)
  (-0.10882673E-11, 0.19786104E-11) (-0.20552189E-11, 0.38088352E-11)
  (-0.10042382E-11, 0.73309959E-12) (-0.17639479E-11,-0.38396124E-11)
  ( 0.65054704E-14, 0.66061062E-14) ( 0.31866838E-14,-0.60095163E-14)
  ( 0.41253470E-14,-0.98891663E-14) (-0.10192392E-14, 0.36418413E-15)
  (-0.87535612E-14, 0.13159829E-13) (-0.80713617E-14, 0.11869225E-13)
  ( 0.22346449E-14,-0.35931799E-14) ( 0.10174439E-13,-0.15089520E-13)
  ( 0.57538277E-14,-0.84503686E-14) ( 0.89871673E-14,-0.14025313E-13)
  (-0.16579700E-14, 0.16225461E-14) (-0.98822685E-14, 0.14060985E-13)
  (-0.61639752E-14, 0.89656575E-14) ( 0.38386232E-14,-0.62289147E-14)
  ( 0.77924303E-14,-0.12714037E-13) ( 0.36038740E-14,-0.39143347E-14)
  ( 0.60539625E-15, 0.80057366E-14) ( 0.24775145E-14, 0.93303094E-14)
     ROW  2
  ( 0.15915665E+00,-0.12939959E+00) ( 0.37082380E+00,-0.22604104E+00)
  ( 0.26451122E+00, 0.13182134E-01) (-0.50339569E+00, 0.51967192E-01)
  (-0.86685597E+00, 0.18172692E+00) ( 0.13112806E+00,-0.23048371E-01)
  (-0.18739210E-01, 0.20198207E-01) ( 0.23634461E-01,-0.97233568E-02)
  ( 0.15943015E-01,-0.99759017E-02) ( 0.43604765E-01,-0.23002319E-01)
  ( 0.13262726E-01,-0.86158880E-03) (-0.12262510E-01, 0.19021190E-01)
  ( 0.58153987E-03,-0.10364953E-02) (-0.21003235E-03,-0.81018278E-04)
  (-0.53730421E-03, 0.44685345E-03) (-0.26276040E-03, 0.27772254E-03)
  (-0.74528439E-03, 0.67019515E-03) (-0.27725606E-03, 0.10070834E-03)
  ( 0.26227395E-03,-0.40165075E-03) ( 0.70965338E-04,-0.87176340E-04)
  (-0.42043471E-05, 0.89712460E-05) (-0.40668101E-05, 0.75829325E-05)
  ( 0.21549635E-05,-0.11280203E-05) ( 0.59958556E-05,-0.67174068E-05)
  ( 0.31077807E-05,-0.37154670E-05) ( 0.71237148E-05,-0.85284585E-05)
  ( 0.13886004E-05,-0.13116403E-05) (-0.41560618E-05, 0.53184025E-05)
  (-0.31667171E-05, 0.28997253E-05) ( 0.18447616E-05,-0.72961685E-05)
  (-0.37877547E-08, 0.13749434E-07) ( 0.39327500E-07,-0.57002629E-07)
  ( 0.38267611E-07,-0.52423518E-07) (-0.10918108E-07, 0.13093204E-07)
  (-0.47198810E-07, 0.57923824E-07) (-0.26219091E-07, 0.31868900E-07)
  (-0.49266163E-07, 0.65489064E-07) ( 0.20058980E-09, 0.48037981E-08)
  ( 0.41326714E-07,-0.48186267E-07) ( 0.27287599E-07,-0.30519665E-07)
  (-0.16004620E-07, 0.34279399E-07) (-0.20750840E-07, 0.64383381E-07)
  ( 0.15370940E-09,-0.35375354E-09) ( 0.73156190E-11,-0.23949052E-10)
  (-0.24935408E-09, 0.32305994E-09) (-0.24079410E-09, 0.29567275E-09)
  ( 0.51629205E-10,-0.77585148E-10) ( 0.27392586E-09,-0.34506354E-09)
  ( 0.15516524E-09,-0.19197890E-09) ( 0.26170840E-09,-0.35657736E-09)
  (-0.31019780E-10, 0.53613687E-11) (-0.26306362E-09, 0.30628900E-09)
  (-0.16189395E-09, 0.19515060E-09) ( 0.12155420E-09,-0.17101974E-09)
  ( 0.20418149E-09,-0.31452419E-09) (-0.24211142E-10, 0.15327288E-10)
  (-0.28651972E-12, 0.64123493E-12) (-0.81767566E-12, 0.12173741E-11)
  (-0.28600632E-13, 0.33940465E-13) ( 0.10866217E-11,-0.13967545E-11)
  ( 0.10187715E-11,-0.12678716E-11) (-0.22768884E-12, 0.34340810E-12)
  (-0.11561236E-11, 0.15178574E-11) (-0.65220053E-12, 0.84822125E-12)
  (-0.10486389E-11, 0.14705201E-11) ( 0.17244965E-12,-0.11542649E-12)
  ( 0.11416703E-11,-0.14024249E-11) ( 0.70356996E-12,-0.89114780E-12)
  (-0.55528564E-12, 0.70822971E-12) (-0.10313754E-11, 0.13758280E-11)
  (-0.18701006E-12, 0.25344763E-12) ( 0.71772778E-12,-0.15816207E-11)
  (-0.14011235E-14, 0.32476869E-14) ( 0.16496316E-14,-0.23816804E-14)
  ( 0.28819665E-14,-0.39278130E-14) ( 0.49550660E-16,-0.31718316E-16)
  (-0.34350179E-14, 0.46085367E-14) (-0.30928547E-14, 0.41325705E-14)
  ( 0.79133448E-15,-0.11909639E-14) ( 0.35889899E-14,-0.50669017E-14)
  ( 0.20030661E-14,-0.28275220E-14) ( 0.31574664E-14,-0.47020203E-14)
  (-0.56178459E-15, 0.54636630E-15) (-0.35652001E-14, 0.47766518E-14)
  (-0.22641098E-14, 0.30554625E-14) ( 0.17233475E-14,-0.22797505E-14)
  ( 0.34833673E-14,-0.46403312E-14) ( 0.98226106E-15,-0.12988252E-14)
  (-0.22316570E-14, 0.35441646E-14) (-0.17866636E-14, 0.43788011E-14)
MaxIter =   9 c.s. =     15.54139628 rmsk=     0.00000000  Abs eps    0.33024733E-05  Rel eps    0.15895613E-07
Time Now =       773.3428  Delta time =       171.9008 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       773.3567  Delta time =         0.0139 End CnvIdy
Found     1 energies :
     1.42000000
List of matrix element types found   Number =    1
    1  Cont Sym BU     Targ Sym BG     Total Sym AU   
Keeping     1 energies :
     1.42000000
Time Now =       773.3567  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.0700 eV
Label -Butadiene molecular ionization
Cross section by partial wave      F
Cross Sections for Butadiene molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.93563692E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.75272643E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.60572800E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.47911915E-01

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.43261770E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.38668019E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     9.3564     7.5273     6.0573    -0.0479    -0.0433    -0.0387
Time Now =       773.3637  Delta time =         0.0070 End CrossSection

+ Command GetCro
+ 'ButadieneBU.idy' 'ButadieneAU.idy'
Taking dipole matrix from file ButadieneBU.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       773.3754  Delta time =         0.0118 End CnvIdy
Taking dipole matrix from file ButadieneAU.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       773.3760  Delta time =         0.0005 End CnvIdy
Found     1 energies :
     1.42000000
List of matrix element types found   Number =    2
    1  Cont Sym AU     Targ Sym BG     Total Sym BU   
    2  Cont Sym BU     Targ Sym BG     Total Sym AU   
Keeping     1 energies :
     1.42000000
Time Now =       773.3760  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.0700 eV
Label -Butadiene molecular ionization
Cross section by partial wave      F
Cross Sections for Butadiene molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.16978703E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.13151552E+02

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.10322097E+02

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.57754305E-01

     Beta MIXED    at all energies
      Eng  
    10.4900  0.69291679E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.80488344E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    16.9787    13.1516    10.3221     0.0578     0.0693     0.0805
Time Now =       773.3830  Delta time =         0.0069 End CrossSection
Time Now =       773.3843  Delta time =         0.0014 Finalize
